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- ChemComp-9F3: (2R,3'S,4'S,4aR,5'R,6R,7R,7aS)-4a,5',6-tris(hydroxymethyl)spiro[3... -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: 9F3
NameName: (2R,3'S,4'S,4aR,5'R,6R,7R,7aS)-4a,5',6-tris(hydroxymethyl)spiro[3,6,7,7a-tetrahydrofuro[2,3-b][1,4]dioxine-2,2'-oxolane
Synonyms: Beta-2,1'-alpha-2',3-Difructofuranose anhydride

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Chemical information

Composition
Formula: C12H20O10 / Number of atoms: 42 / Formula weight: 324.281 / Formal charge: 0
Others

5zku

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9F3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ZKU
History
Create componentApr 4, 2018
Initial releaseDec 19, 2018
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / ChemicalBook / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385OC[CH]1O[C]2(CO[C]3(CO)O[CH](CO)[CH](O)[CH]3O2)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.6C1C2(C(C(C(O2)CO)O)O)OC3C(C(OC3(O1)CO)CO)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@@]2(CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O2)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.6C1[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H](O[C@]3(O1)CO)CO)O

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InChI

InChI 1.03InChI=1S/C12H20O10/c13-1-5-7(16)9(18)12(21-5)4-19-11(3-15)10(22-12)8(17)6(2-14)20-11/h5-10,13-18H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-/m1/s1

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InChIKey

InChI 1.03KSRQDWNGXKYIDO-TWOHWVPZSA-N

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PDB entries

Showing all 2 items

PDB-5zku:
Crystal structure of DFA-IIIase from Arthrobacter chlorophenolicus A6 in complex with DFA-III

PDB-5zla:
Crystal structure of mutant C387A of DFA-IIIase from Arthrobacter chlorophenolicus A6 in complex with DFA-III

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